Molecular Dynamics Simulation of Metallocene Poly-alpha-olefins and Their Lubrication Property Modulation by Additives
발표자
이원선 (피이주식회사)
연구책임자
이원선 (피이주식회사)
초록
내용
Metallocene-catalyzed poly-α-olefins (mPAOs), synthesized from linear α-olefins, are attractive synthetic base oils due to their tunable viscosity, thermal stability, and low volatility. Here, we perform molecular dynamics simulations to investigate the physical properties of C8- and C10-based mPAOs, including shear viscosity, density, thermal conductivity, and diffusion coefficients over a wide temperature range. Simulations are conducted using all-atom force fields that have been validated for hydrocarbon systems. Temperature-dependent trends in transport properties are systematically examined to understand the microscopic origins of lubricant performance. The results offer detailed molecular-level insights into the relationship between polymer chain length, temperature, and bulk properties. This computational approach provides a foundation for the rational design of advanced lubricants with tailored thermophysical performance for energy-efficient applications.